tert-butyl pyrrolidine-2-carboxylate

• ChemBase ID: 288421
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: CC(OC(=O)C1CCCN1)(C)C
• Canonical SMILES: O=C(C1CCCN1)OC(C)(C)C
• InChI: InChI=1S/C9H17NO2/c1-9(2,3)12-8(11)7-5-4-6-10-7/h7,10H,4-6H2,1-3H3
• InChIKey: XJJBXZIKXFOMLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl pyrrolidine-2-carboxylate
• IUPAC Traditional name: tert-butyl pyrrolidine-2-carboxylate
• Synonyms: L-Proline tert-butyl ester

Database IDs

• CAS Number: 2812-46-6
• MDL Number: MFCD00037879
• PubChem SID: 180673952
• PubChem CID: 102884

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8331076
• LogD (pH = 7.4): 0.77478147
• Log P: 1.1027123
• Molar Refractivity: 46.639 cm^3
• Polarizability: 18.871552 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%